7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione

C23H25Cl2N7O4 — CID 137455299

IUPAC7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCC(CCO)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C23H25Cl2N7O4/c1-29-19-18(21(34)30(2)23(29)35)32(22(26-19)31-8-5-13(6-9-31)7-10-33)12-17-27-28-20(36-17)14-3-4-15(24)16(25)11-14/h3-4,11,13,33H,5-10,12H2,1-2H3
InChIKeySCICKBZTIXNSNX-UHFFFAOYSA-N
MW534.40 g/mol
LogP2.44
Rot. Bonds6

About 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 137455299) has the molecular formula C23H25Cl2N7O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID137455299
Molecular FormulaC23H25Cl2N7O4
Molecular Weight534.40 g/mol
Exact Mass533.13
IUPAC Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCC(CCO)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O
InChIInChI=1S/C23H25Cl2N7O4/c1-29-19-18(21(34)30(2)23(29)35)32(22(26-19)31-8-5-13(6-9-31)7-10-33)12-17-27-28-20(36-17)14-3-4-15(24)16(25)11-14/h3-4,11,13,33H,5-10,12H2,1-2H3
InChIKeySCICKBZTIXNSNX-UHFFFAOYSA-N
XLogP2.44
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 137455498
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypyrrolidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 149332532
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-(3-hydroxypiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 153220068
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[(3S)-3-methylpiperazin-1-yl]purine-2,6-dione
CID 149497731
8-(cyclopropylamino)-7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 137455378
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 171801842
7-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 147821792
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 137455299) is 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCC(CCO)CC3)n2Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)n(C)c1=O.
What is the InChIKey of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SCICKBZTIXNSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7O4/c1-29-19-18(21(34)30(2)23(29)35)32(22(26-19)31-8-5-13(6-9-31)7-10-33)12-17-27-28-20(36-17)14-3-4-15(24)16(25)11-14/h3-4,11,13,33H,5-10,12H2,1-2H3.
What are the key properties of 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 534.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-8-[4-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 137455299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).